[(4E,8Z)-2-hydroxy-9-(hydroxymethyl)-2,6-dimethyl-6-(4-methylpent-3-enyl)-10-oxo-12-oxabicyclo[9.1.0]dodeca-4,8-dien-3-yl] 3-methylbut-2-enoate

C25H36O6 — CID 138990075

IUPAC[(4E,8Z)-2-hydroxy-9-(hydroxymethyl)-2,6-dimethyl-6-(4-methylpent-3-enyl)-10-oxo-12-oxabicyclo[9.1.0]dodeca-4,8-dien-3-yl] 3-methylbut-2-enoate
SMILESCC(C)=CCCC1(C)/C=C/C(OC(=O)C=C(C)C)C(C)(O)C2OC2C(=O)/C(CO)=C\C1
InChIInChI=1S/C25H36O6/c1-16(2)8-7-11-24(5)12-9-18(15-26)21(28)22-23(31-22)25(6,29)19(10-13-24)30-20(27)14-17(3)4/h8-10,13-14,19,22-23,26,29H,7,11-12,15H2,1-6H3/b13-10+,18-9-
InChIKeyMRONODIEWDCJKX-UGXMITNPSA-N
MW432.56 g/mol
LogP3.58
Rot. Bonds6

About [(4E,8Z)-2-hydroxy-9-(hydroxymethyl)-2,6-dimethyl-6-(4-methylpent-3-enyl)-10-oxo-12-oxabicyclo[9.1.0]dodeca-4,8-dien-3-yl] 3-methylbut-2-enoate

[(4E,8Z)-2-hydroxy-9-(hydroxymethyl)-2,6-dimethyl-6-(4-methylpent-3-enyl)-10-oxo-12-oxabicyclo[9.1.0]dodeca-4,8-dien-3-yl] 3-methylbut-2-enoate (PubChem CID 138990075) has the molecular formula C25H36O6 and a molecular weight of 432.56 g/mol. Its IUPAC name is [(4E,8Z)-2-hydroxy-9-(hydroxymethyl)-2,6-dimethyl-6-(4-methylpent-3-enyl)-10-oxo-12-oxabicyclo[9.1.0]dodeca-4,8-dien-3-yl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(4E,8Z)-2-hydroxy-9-(hydroxymethyl)-2,6-dimethyl-6-(4-methylpent-3-enyl)-10-oxo-12-oxabicyclo[9.1.0]dodeca-4,8-dien-3-yl] 3-methylbut-2-enoate
PubChem CID138990075
Molecular FormulaC25H36O6
Molecular Weight432.56 g/mol
Exact Mass432.25
IUPAC Name[(4E,8Z)-2-hydroxy-9-(hydroxymethyl)-2,6-dimethyl-6-(4-methylpent-3-enyl)-10-oxo-12-oxabicyclo[9.1.0]dodeca-4,8-dien-3-yl] 3-methylbut-2-enoate
SMILESCC(C)=CCCC1(C)/C=C/C(OC(=O)C=C(C)C)C(C)(O)C2OC2C(=O)/C(CO)=C\C1
InChIInChI=1S/C25H36O6/c1-16(2)8-7-11-24(5)12-9-18(15-26)21(28)22-23(31-22)25(6,29)19(10-13-24)30-20(27)14-17(3)4/h8-10,13-14,19,22-23,26,29H,7,11-12,15H2,1-6H3/b13-10+,18-9-
InChIKeyMRONODIEWDCJKX-UGXMITNPSA-N
XLogP3.58
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(1R,4S,6Z,10R,11S)-7-ethyl-10-methoxy-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,6-dien-1-yl] 3-methylbut-2-enoate
CID 158876041
[(1R,2E,4S,6Z,9E,11R)-11-hydroxy-7-(hydroxymethyl)-4-[(E)-4-methoxy-4-methylpent-2-enyl]-4,11-dimethyl-8-oxocycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate
CID 52953127
[(1R,2R,3E,5S,7E,11S)-8-(hydroxymethyl)-5-[(3R)-3-hydroxy-4-methylpent-4-enyl]-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate
CID 163030933
[(1S,2S,3E,5R,7E,11R)-8-(hydroxymethyl)-5-[(3R)-3-hydroxy-4-methylpent-4-enyl]-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate
CID 163030932
[(1R,2R,3Z,5S,11S)-8-(hydroxymethyl)-5-[(E)-4-methoxy-4-methylpent-2-enyl]-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate
CID 163064858
[(1R,4S,11S)-7-(hydroxymethyl)-10-methoxy-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,5-dien-1-yl] 3-methylbut-2-enoate
CID 91541599
[(1S,2S,3E,5R,7E,11R)-8-formyl-5-[(E)-4-hydroxy-4-methylpent-2-enyl]-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate
CID 162897130
(1S,4E,7S,8Z,10R,11R)-7-[(E)-4-hydroxy-4-methylpent-2-enyl]-7,11-dimethyl-10-(3-methylbut-2-enoyloxy)-12-oxabicyclo[9.1.0]dodeca-4,8-diene-4-carboxylic acid
CID 162824406
[(E)-2-[(1S,2S,7S)-2-[(3R)-3-hydroperoxy-4-methylpent-4-enyl]-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate
CID 162946239
methyl 2-[(1R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(4-methylpent-3-enyl)-2-oxocyclohex-3-en-1-yl]acetate
CID 45102958
[(E)-2-[(1S,2S,7R)-5-(hydroxymethyl)-2-[(E)-4-methoxy-4-methylpent-2-enyl]-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate
CID 46884912
[2-(hydroxymethyl)-11-methyl-7-methylidene-9-(2-methylprop-2-enoyloxy)-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-10-yl] 3-methylbut-2-enoate
CID 162968021

Frequently Asked Questions

What is the IUPAC name of [(4E,8Z)-2-hydroxy-9-(hydroxymethyl)-2,6-dimethyl-6-(4-methylpent-3-enyl)-10-oxo-12-oxabicyclo[9.1.0]dodeca-4,8-dien-3-yl] 3-methylbut-2-enoate?
The IUPAC name of [(4E,8Z)-2-hydroxy-9-(hydroxymethyl)-2,6-dimethyl-6-(4-methylpent-3-enyl)-10-oxo-12-oxabicyclo[9.1.0]dodeca-4,8-dien-3-yl] 3-methylbut-2-enoate (CID 138990075) is [(4E,8Z)-2-hydroxy-9-(hydroxymethyl)-2,6-dimethyl-6-(4-methylpent-3-enyl)-10-oxo-12-oxabicyclo[9.1.0]dodeca-4,8-dien-3-yl] 3-methylbut-2-enoate.
What is the SMILES notation for [(4E,8Z)-2-hydroxy-9-(hydroxymethyl)-2,6-dimethyl-6-(4-methylpent-3-enyl)-10-oxo-12-oxabicyclo[9.1.0]dodeca-4,8-dien-3-yl] 3-methylbut-2-enoate?
The canonical SMILES for [(4E,8Z)-2-hydroxy-9-(hydroxymethyl)-2,6-dimethyl-6-(4-methylpent-3-enyl)-10-oxo-12-oxabicyclo[9.1.0]dodeca-4,8-dien-3-yl] 3-methylbut-2-enoate is CC(C)=CCCC1(C)/C=C/C(OC(=O)C=C(C)C)C(C)(O)C2OC2C(=O)/C(CO)=C\C1.
What is the InChIKey of [(4E,8Z)-2-hydroxy-9-(hydroxymethyl)-2,6-dimethyl-6-(4-methylpent-3-enyl)-10-oxo-12-oxabicyclo[9.1.0]dodeca-4,8-dien-3-yl] 3-methylbut-2-enoate?
The InChIKey is MRONODIEWDCJKX-UGXMITNPSA-N. The full InChI is InChI=1S/C25H36O6/c1-16(2)8-7-11-24(5)12-9-18(15-26)21(28)22-23(31-22)25(6,29)19(10-13-24)30-20(27)14-17(3)4/h8-10,13-14,19,22-23,26,29H,7,11-12,15H2,1-6H3/b13-10+,18-9-.
What are the key properties of [(4E,8Z)-2-hydroxy-9-(hydroxymethyl)-2,6-dimethyl-6-(4-methylpent-3-enyl)-10-oxo-12-oxabicyclo[9.1.0]dodeca-4,8-dien-3-yl] 3-methylbut-2-enoate?
[(4E,8Z)-2-hydroxy-9-(hydroxymethyl)-2,6-dimethyl-6-(4-methylpent-3-enyl)-10-oxo-12-oxabicyclo[9.1.0]dodeca-4,8-dien-3-yl] 3-methylbut-2-enoate has a molecular weight of 432.56 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E,8Z)-2-hydroxy-9-(hydroxymethyl)-2,6-dimethyl-6-(4-methylpent-3-enyl)-10-oxo-12-oxabicyclo[9.1.0]dodeca-4,8-dien-3-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 138990075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).